Materials Data on CoHCO4 by Materials Project

Abstract

CoCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+ and one H1+ atom.